(S)-2-((S)-2-((R)-4-((S)-1-((S)-1-((S)-2-((S)-2-((2S,3S)-2-((2S,3S)-2-amino-3-methylpentanamido)-3-methylpentanamido)-4-methylpentanamido)-3-methylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)-5-phenylpentanamido)-3-phenylpropanamido)-4-methylpentanoic acid

ID: ALA4094274

PubChem CID: 137653062

Max Phase: Preclinical

Molecular Formula: C59H91N9O10

Molecular Weight: 1086.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)C(C)C)[C@@H](C)CC

Standard InChI: InChI=1S/C59H91N9O10/c1-11-38(9)49(60)55(73)66-51(39(10)12-2)56(74)63-43(31-35(3)4)53(71)65-50(37(7)8)58(76)68-30-20-26-47(68)57(75)67-29-19-25-46(67)54(72)61-42(33-40-21-15-13-16-22-40)27-28-48(69)62-44(34-41-23-17-14-18-24-41)52(70)64-45(59(77)78)32-36(5)6/h13-18,21-24,35-39,42-47,49-51H,11-12,19-20,25-34,60H2,1-10H3,(H,61,72)(H,62,69)(H,63,74)(H,64,70)(H,65,71)(H,66,73)(H,77,78)/t38-,39-,42+,43-,44-,45-,46-,47-,49-,50-,51-/m0/s1

Standard InChI Key: CHJRPGMAOBFUMG-IUSLSOPRSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1086.43	Molecular Weight (Monoisotopic): 1085.6889	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Jędrzejczak K, Hrynczyszyn P, Szczesio M, Artym J, Jastrząbek T, Kocięba M, Główka M, Huben K, Kochanowska I, Zimecki M, Zabrocki J, Jankowski S, Kolesińska B.. (2017) Synthesis and biological activity of cyclolinopeptide A analogues modified with γ4-bis(homo-phenylalanine)., 25 (16): [PMID:28662964] [10.1016/j.bmc.2017.05.063]

(S)-2-((S)-2-((R)-4-((S)-1-((S)-1-((S)-2-((S)-2-((2S,3S)-2-((2S,3S)-2-amino-3-methylpentanamido)-3-methylpentanamido)-4-methylpentanamido)-3-methylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)-5-phenylpentanamido)-3-phenylpropanamido)-4-methylpentanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source